smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)OC[C@@H]([NH3+])C(=O)N1CC[NH+](CCCOc2ccc(C(=O)C3CC3)cc2)CC1 ZINC000013444823 562986800 /nfs/dbraw/zinc/98/68/00/562986800.db2.gz GYCWHNUGCXMJDF-OAQYLSRUSA-N 2 2 431.577 2.335 1 0 IEAFLP O=C(NC[C@@H]1CCC[NH2+]1)c1ccc(-c2cnc3ccc(NCCc4c[nH]c[nH+]4)nn32)cc1 ZINC000058575739 563144867 /nfs/dbraw/zinc/14/48/67/563144867.db2.gz OYAJFZSIHWDEMK-SFHVURJKSA-N 2 2 430.516 2.256 1 0 IEAFLP O=C(NC[C@@H]1CCC[NH2+]1)c1ccc(-c2cnc3ccc(NCCc4c[nH+]c[nH]4)nn32)cc1 ZINC000058575739 563144868 /nfs/dbraw/zinc/14/48/68/563144868.db2.gz OYAJFZSIHWDEMK-SFHVURJKSA-N 2 2 430.516 2.256 1 0 IEAFLP [NH3+][C@H](Cc1nccs1)C(=O)N1CC[NH+](CCCOc2ccc(C(=O)C3CC3)cc2)CC1 ZINC000013444798 562986833 /nfs/dbraw/zinc/98/68/33/562986833.db2.gz OBMUCKQULKBRME-HXUWFJFHSA-N 2 2 442.585 2.219 1 0 IEAFLP CCCC(=O)N[C@@H](Cc1ccc(O)cc1)[C@@H](O)[NH2+]CCC[NH2+]CCCCCCCC[NH3+] ZINC000027651486 563045148 /nfs/dbraw/zinc/04/51/48/563045148.db2.gz JTDSKKPKSNZTHK-LADGPHEKSA-N 3 2 436.641 2.407 1 0 IEAFLP CN(Cc1[nH+]ccn1C)C(=O)C[C@@H]1C(=O)NCC[N@H+]1CC(c1ccccc1)c1ccccc1 ZINC000011817184 562979440 /nfs/dbraw/zinc/97/94/40/562979440.db2.gz PYCPGEWDUQFUDF-HSZRJFAPSA-N 2 2 445.567 2.401 3 0 IEAFLP CN(Cc1[nH+]ccn1C)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1CC(c1ccccc1)c1ccccc1 ZINC000011817184 562979442 /nfs/dbraw/zinc/97/94/42/562979442.db2.gz PYCPGEWDUQFUDF-HSZRJFAPSA-N 2 2 445.567 2.401 3 0 IEAFLP Cc1[nH+]c[nH]c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])C(c1ccccc1)c1ccccc1 ZINC000028566484 563058292 /nfs/dbraw/zinc/05/82/92/563058292.db2.gz WBGJXCKLTHZTRF-JTHBVZDNSA-N 2 2 431.540 2.485 1 0 IEAFLP OCC[NH+]1CCN(Cc2ccc3c(c2)C[N@@H+](Cc2cccn2-c2ccccn2)CCO3)CC1 ZINC000019740949 563022840 /nfs/dbraw/zinc/02/28/40/563022840.db2.gz ODDVNUVQYPQMKG-UHFFFAOYSA-N 2 2 447.583 2.377 1 0 IEAFLP OCC[NH+]1CCN(Cc2ccc3c(c2)C[N@H+](Cc2cccn2-c2ccccn2)CCO3)CC1 ZINC000019740949 563022841 /nfs/dbraw/zinc/02/28/41/563022841.db2.gz ODDVNUVQYPQMKG-UHFFFAOYSA-N 2 2 447.583 2.377 1 0 IEAFLP COc1cc(C[N@@H+]2CCOc3ccc(CN4CC[NH+](CCO)CC4)cc3C2)ccc1F ZINC000020995921 563025244 /nfs/dbraw/zinc/02/52/44/563025244.db2.gz NNEAGDOMQONAKT-UHFFFAOYSA-N 2 2 429.536 2.339 1 0 IEAFLP COc1cc(C[N@H+]2CCOc3ccc(CN4CC[NH+](CCO)CC4)cc3C2)ccc1F ZINC000020995921 563025245 /nfs/dbraw/zinc/02/52/45/563025245.db2.gz NNEAGDOMQONAKT-UHFFFAOYSA-N 2 2 429.536 2.339 1 0 IEAFLP CCCC(=O)N[C@H](Cc1ccc(O)cc1)[C@@H](O)[NH2+]CCC[NH2+]CCCCCCCC[NH3+] ZINC000027651489 563045142 /nfs/dbraw/zinc/04/51/42/563045142.db2.gz JTDSKKPKSNZTHK-ISKFKSNPSA-N 3 2 436.641 2.407 1 0 IEAFLP CCn1nnn(CC[NH+]2CCC(Nc3[nH+]c4ccccc4n3Cc3ccccc3)CC2)c1=O ZINC000029563139 563082376 /nfs/dbraw/zinc/08/23/76/563082376.db2.gz DEYOMHYVHVIERY-UHFFFAOYSA-N 2 2 446.559 2.434 1 0 IEAFLP O=C(C[NH+]1CCCC1)Nc1ccc(Cc2ccc(NC(=O)C[N@H+]3CC[C@@H](O)C3)cc2)cc1 ZINC000066076931 563157588 /nfs/dbraw/zinc/15/75/88/563157588.db2.gz AVHORHSPKPWCEO-HSZRJFAPSA-N 2 2 436.556 2.317 1 0 IEAFLP O=C(C[NH+]1CCCC1)Nc1ccc(Cc2ccc(NC(=O)C[N@@H+]3CC[C@@H](O)C3)cc2)cc1 ZINC000066076931 563157589 /nfs/dbraw/zinc/15/75/89/563157589.db2.gz AVHORHSPKPWCEO-HSZRJFAPSA-N 2 2 436.556 2.317 1 0 IEAFLP O=C(C[NH+]1CCCC1)Nc1ccc(Cc2ccc(NC(=O)C[N@H+]3CC[C@H](O)C3)cc2)cc1 ZINC000066078422 563157765 /nfs/dbraw/zinc/15/77/65/563157765.db2.gz AVHORHSPKPWCEO-QHCPKHFHSA-N 2 2 436.556 2.317 1 0 IEAFLP O=C(C[NH+]1CCCC1)Nc1ccc(Cc2ccc(NC(=O)C[N@@H+]3CC[C@H](O)C3)cc2)cc1 ZINC000066078422 563157766 /nfs/dbraw/zinc/15/77/66/563157766.db2.gz AVHORHSPKPWCEO-QHCPKHFHSA-N 2 2 436.556 2.317 1 0 IEAFLP Nc1ccc(OC[C@@H](O)C[NH2+]CCc2ccc(NS(=O)(=O)c3ccccc3)cc2)c[nH+]1 ZINC000026252261 563030055 /nfs/dbraw/zinc/03/00/55/563030055.db2.gz XIEQQRICTMMFEK-IBGZPJMESA-N 2 2 442.541 2.037 1 0 IEAFLP [NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCCc1c[nH+]c[nH]1)C(c1ccccc1)c1ccccc1 ZINC000028563735 563057699 /nfs/dbraw/zinc/05/76/99/563057699.db2.gz YRUPPMIFHJOEEH-JTHBVZDNSA-N 2 2 431.540 2.219 1 0 IEAFLP [NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCCc1c[nH]c[nH+]1)C(c1ccccc1)c1ccccc1 ZINC000028563735 563057701 /nfs/dbraw/zinc/05/77/01/563057701.db2.gz YRUPPMIFHJOEEH-JTHBVZDNSA-N 2 2 431.540 2.219 1 0 IEAFLP CCCC(=O)N[C@@H](Cc1ccc(O)cc1)[C@H](O)[NH2+]CCC[NH2+]CCCCCCCC[NH3+] ZINC000027651493 563045184 /nfs/dbraw/zinc/04/51/84/563045184.db2.gz JTDSKKPKSNZTHK-UPVQGACJSA-N 3 2 436.641 2.407 1 0 IEAFLP CN(Cc1[nH+]ccn1C)C(=O)C[C@H]1C(=O)NCC[N@H+]1CC(c1ccccc1)c1ccccc1 ZINC000011817183 562979381 /nfs/dbraw/zinc/97/93/81/562979381.db2.gz PYCPGEWDUQFUDF-QHCPKHFHSA-N 2 2 445.567 2.401 3 0 IEAFLP CN(Cc1[nH+]ccn1C)C(=O)C[C@H]1C(=O)NCC[N@@H+]1CC(c1ccccc1)c1ccccc1 ZINC000011817183 562979382 /nfs/dbraw/zinc/97/93/82/562979382.db2.gz PYCPGEWDUQFUDF-QHCPKHFHSA-N 2 2 445.567 2.401 3 0 IEAFLP Clc1ccc2c(NCCC[NH+]3CCN(CCC[NH2+]CC4N=CC=N4)CC3)cc[nH+]c2c1 ZINC000028822348 563065684 /nfs/dbraw/zinc/06/56/84/563065684.db2.gz WBKOLUSGICLBQP-UHFFFAOYSA-N 3 2 442.011 2.191 1 0 IEAFLP CCOC(=O)CN(CCC[NH2+]Cc1ccc2c(c1)OCO2)c1nc(-n2cc[nH+]c2)ns1 ZINC000073158538 563169322 /nfs/dbraw/zinc/16/93/22/563169322.db2.gz QQSAZEAMGIEETP-UHFFFAOYSA-N 2 2 444.517 2.002 1 0 IEAFLP COc1ccccc1N1CC[NH+](CCn2cnc3sc4c(c3c2=O)CC[N@@H+](C)C4)CC1 ZINC000000591024 132227640 /nfs/dbraw/zinc/22/76/40/132227640.db2.gz XIFDEBVFTXMLPP-UHFFFAOYSA-N 2 2 439.585 2.277 1 0 IEAFLP COc1ccccc1N1CC[NH+](CCn2cnc3sc4c(c3c2=O)CC[N@H+](C)C4)CC1 ZINC000000591024 132227641 /nfs/dbraw/zinc/22/76/41/132227641.db2.gz XIFDEBVFTXMLPP-UHFFFAOYSA-N 2 2 439.585 2.277 1 0 IEAFLP COc1cc2[nH+]c(N3CCC[N@H+](C)CC3)nc(N(C)C3CC[NH+](C)CC3)c2cc1OC ZINC000058541589 563144364 /nfs/dbraw/zinc/14/43/64/563144364.db2.gz XQYWCPUDKLVSIQ-UHFFFAOYSA-N 3 2 428.581 2.319 1 0 IEAFLP COc1cc2[nH+]c(N3CCC[N@@H+](C)CC3)nc(N(C)C3CC[NH+](C)CC3)c2cc1OC ZINC000058541589 563144365 /nfs/dbraw/zinc/14/43/65/563144365.db2.gz XQYWCPUDKLVSIQ-UHFFFAOYSA-N 3 2 428.581 2.319 1 0 IEAFLP Cc1[nH+]c(N)ccc1CNc1nc(Cl)c(C)n(CC(=O)Nc2cccc(C[NH3+])c2)c1=O ZINC000028391291 563054387 /nfs/dbraw/zinc/05/43/87/563054387.db2.gz GHDHYMAKAWHTGL-UHFFFAOYSA-N 2 2 441.923 2.200 1 0 IEAFLP CCCC(=O)N[C@H](Cc1ccc(O)cc1)[C@H](O)[NH2+]CCC[NH2+]CCCCCCCC[NH3+] ZINC000027651498 563045156 /nfs/dbraw/zinc/04/51/56/563045156.db2.gz JTDSKKPKSNZTHK-VWNXMTODSA-N 3 2 436.641 2.407 1 0 IEAFLP Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])C(c2ccccc2)c2ccccc2)c[nH+]1 ZINC000013766344 563005678 /nfs/dbraw/zinc/00/56/78/563005678.db2.gz OBSSMRFDAAAZQM-XUZZJYLKSA-N 2 2 443.551 2.430 1 0 IEAFLP